2-[bis[2-[carboxymethyl-[2-[[6-[4-(4-isothiocyanatophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid

C60H53N13O8S2 — CID 20665023

About 2-[bis[2-[carboxymethyl-[2-[[6-[4-(4-isothiocyanatophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid

2-[bis[2-[carboxymethyl-[2-[[6-[4-(4-isothiocyanatophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (PubChem CID 20665023) has the molecular formula C60H53N13O8S2 and a molecular weight of 1148.30 g/mol. Its IUPAC name is 2-[bis[2-[carboxymethyl-[2-[[6-[4-(4-isothiocyanatophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[bis[2-[carboxymethyl-[2-[[6-[4-(4-isothiocyanatophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
• PubChem CID: 20665023
• Molecular Formula: C60H53N13O8S2
• Molecular Weight: 1148.30 g/mol
• Exact Mass: 1147.36
• IUPAC Name: 2-[bis[2-[carboxymethyl-[2-[[6-[4-(4-isothiocyanatophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
• SMILES: O=C(O)CN(CCN(CC(=O)O)CC(=O)NCc1cccc(-c2cc(-c3ccc(N=C=S)cc3)cc(-c3ccccn3)n2)n1)CCN(CC(=O)O)CC(=O)NCc1cccc(-c2cc(-c3ccc(N=C=S)cc3)cc(-c3ccccn3)n2)n1
• InChI: InChI=1S/C60H53N13O8S2/c74-56(63-31-46-7-5-11-50(67-46)54-29-42(40-13-17-44(18-14-40)65-38-82)27-52(69-54)48-9-1-3-21-61-48)33-72(36-59(78)79)25-23-71(35-58(76)77)24-26-73(37-60(80)81)34-57(75)64-32-47-8-6-12-51(68-47)55-30-43(41-15-19-45(20-16-41)66-39-83)28-53(70-55)49-10-2-4-22-62-49/h1-22,27-30H,23-26,31-37H2,(H,63,74)(H,64,75)(H,76,77)(H,78,79)(H,80,81)
• InChIKey: NVBJOHVEIGRNTF-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 281.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.30
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[carboxymethyl-[2-[[6-[4-(4-isothiocyanatophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[bis[2-[carboxymethyl-[2-[[6-[4-(4-isothiocyanatophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (CID 20665023) is 2-[bis[2-[carboxymethyl-[2-[[6-[4-(4-isothiocyanatophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[bis[2-[carboxymethyl-[2-[[6-[4-(4-isothiocyanatophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[bis[2-[carboxymethyl-[2-[[6-[4-(4-isothiocyanatophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)NCc1cccc(-c2cc(-c3ccc(N=C=S)cc3)cc(-c3ccccn3)n2)n1)CCN(CC(=O)O)CC(=O)NCc1cccc(-c2cc(-c3ccc(N=C=S)cc3)cc(-c3ccccn3)n2)n1.

What is the InChIKey of 2-[bis[2-[carboxymethyl-[2-[[6-[4-(4-isothiocyanatophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The InChIKey is NVBJOHVEIGRNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H53N13O8S2/c74-56(63-31-46-7-5-11-50(67-46)54-29-42(40-13-17-44(18-14-40)65-38-82)27-52(69-54)48-9-1-3-21-61-48)33-72(36-59(78)79)25-23-71(35-58(76)77)24-26-73(37-60(80)81)34-57(75)64-32-47-8-6-12-51(68-47)55-30-43(41-15-19-45(20-16-41)66-39-83)28-53(70-55)49-10-2-4-22-62-49/h1-22,27-30H,23-26,31-37H2,(H,63,74)(H,64,75)(H,76,77)(H,78,79)(H,80,81).

What are the key properties of 2-[bis[2-[carboxymethyl-[2-[[6-[4-(4-isothiocyanatophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

2-[bis[2-[carboxymethyl-[2-[[6-[4-(4-isothiocyanatophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid has a molecular weight of 1148.30 g/mol, XLogP of 7.62, 28 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis[2-[carboxymethyl-[2-[[6-[4-(4-isothiocyanatophenyl)-6-pyridin-2-yl-2-pyridinyl]-2-pyridinyl]methylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 20665023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).